methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C25H22BrF3N4O3 — CID 67008030

IUPACmethyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(N3CC(=O)Nc4cnc5ccc(Br)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H22BrF3N4O3/c1-36-24(35)14-6-8-32(9-7-14)21-5-3-16(11-18(21)25(27,28)29)33-13-22(34)31-20-12-30-19-4-2-15(26)10-17(19)23(20)33/h2-5,10-12,14H,6-9,13H2,1H3,(H,31,34)
InChIKeyIPDSBRQPXKCJCC-UHFFFAOYSA-N
MW563.37 g/mol
LogP5.50
Rot. Bonds3

About methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 67008030) has the molecular formula C25H22BrF3N4O3 and a molecular weight of 563.37 g/mol. Its IUPAC name is methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID67008030
Molecular FormulaC25H22BrF3N4O3
Molecular Weight563.37 g/mol
Exact Mass562.08
IUPAC Namemethyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(N3CC(=O)Nc4cnc5ccc(Br)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H22BrF3N4O3/c1-36-24(35)14-6-8-32(9-7-14)21-5-3-16(11-18(21)25(27,28)29)33-13-22(34)31-20-12-30-19-4-2-15(26)10-17(19)23(20)33/h2-5,10-12,14H,6-9,13H2,1H3,(H,31,34)
InChIKeyIPDSBRQPXKCJCC-UHFFFAOYSA-N
XLogP5.50
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.37
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 67008030) is methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc(N3CC(=O)Nc4cnc5ccc(Br)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is IPDSBRQPXKCJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N4O3/c1-36-24(35)14-6-8-32(9-7-14)21-5-3-16(11-18(21)25(27,28)29)33-13-22(34)31-20-12-30-19-4-2-15(26)10-17(19)23(20)33/h2-5,10-12,14H,6-9,13H2,1H3,(H,31,34).
What are the key properties of methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 563.37 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 67008030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).